(2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one

C27H26O6 — CID 102493012

IUPAC(2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESO=C1O[C@H](COCc2ccccc2)[C@@H]2O[C@@H](c3ccccc3)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C27H26O6/c28-26-25(30-17-20-12-6-2-7-13-20)24-23(32-27(33-24)21-14-8-3-9-15-21)22(31-26)18-29-16-19-10-4-1-5-11-19/h1-15,22-25,27H,16-18H2/t22-,23+,24+,25-,27-/m1/s1
InChIKeyHORDKUPNEJENQO-SRFJDDQZSA-N
MW446.50 g/mol
LogP4.20
Rot. Bonds8

About (2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one

(2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 102493012) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is (2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID102493012
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Name(2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESO=C1O[C@H](COCc2ccccc2)[C@@H]2O[C@@H](c3ccccc3)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C27H26O6/c28-26-25(30-17-20-12-6-2-7-13-20)24-23(32-27(33-24)21-14-8-3-9-15-21)22(31-26)18-29-16-19-10-4-1-5-11-19/h1-15,22-25,27H,16-18H2/t22-,23+,24+,25-,27-/m1/s1
InChIKeyHORDKUPNEJENQO-SRFJDDQZSA-N
XLogP4.20
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (CID 102493012) is (2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is O=C1O[C@H](COCc2ccccc2)[C@@H]2O[C@@H](c3ccccc3)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is HORDKUPNEJENQO-SRFJDDQZSA-N. The full InChI is InChI=1S/C27H26O6/c28-26-25(30-17-20-12-6-2-7-13-20)24-23(32-27(33-24)21-14-8-3-9-15-21)22(31-26)18-29-16-19-10-4-1-5-11-19/h1-15,22-25,27H,16-18H2/t22-,23+,24+,25-,27-/m1/s1.
What are the key properties of (2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
(2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 446.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 102493012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).